Comment Re:Even though it was published in Nature News... (Score 3, Informative) 63
This was not an ab initio, calculation. It's all atom MD, which itself is an approximation. People have done ab initio calculations on 10-15 residue peptides, but that's about all you can do with current computational power.
I believe the article is published in Science not because of its computer utilization (i.e. using a bad-ass super computer), but because of its biological relevance. They managed to characterize not only the peptides conformations, but also their mutant's behavior in silico.
I believe the article is published in Science not because of its computer utilization (i.e. using a bad-ass super computer), but because of its biological relevance. They managed to characterize not only the peptides conformations, but also their mutant's behavior in silico.